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2-Chloro-1,3-Dinitrobenzene
CAS: 606-21-3 | C6H3ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
606-21-3
Molecular Formula:
C6H3ClN2O4
Molecular Mass:
202.55 g/mol
Names and Synonyms:
2-Chloro-1,3-Dinitrobenzene
Benzene, 2-chloro-1,3-dinitro-
2-Chloro-1,3-dinitrobenzene
1-Chloro-2,6-dinitrobenzene
2,6-Dinitrochlorobenzene
1,3-Dinitro-2-chlorobenzene
2,6-Dinitro-1-chlorobenzene
NSC 105590
NSC 21276
Identifiers:
SMILES:
O=[N+]([O-])c1cccc([N+](=O)[O-])c1Cl
InChI:
InChI=1S/C6H3ClN2O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H
Key Properties
Boiling Point
315 °C
CAS Common Chemistry
Melting Point
86-87 °C
CAS Common Chemistry
Density
1.69 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.55 g/mol | CAS Common Chemistry |
| 202.55299999999997 g/mol | RDKit | |
| 201.978134256 g/mol | RDKit | |
| Density | 1.69 g/cm³ | CAS Common Chemistry |
| 1.6867 g/cm3 @ Temp: 16.5 °C | CAS Common Chemistry | |
| Boiling Point | 315 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1Cl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=BPPMIQPXQVIZNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86-87 °C | CAS Common Chemistry |
| Name | 2-Chloro-1,3-dinitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 2.1563999999999997 | RDKit |
| Molar Refractivity | 44.76080000000001 | RDKit |
